A detailed theoretical study of the isothermal and adiabatic bulk moduli of MgF2 with a fluorite structure under high pressure and temperature has been carried out by means of first-principles density functional theory calculations combined with the quasi-harmonic Debye model in which the phononic effects are considered. Particular attention is paid to the prediction of the isothermal bulk modulus and its first and second pressure derivatives for the first time. The calculated ground state properties agree well with other theoretical values. At extended pressure and temperature ranges, the variation of the bulk modulus which plays a central role in the formulation of approximate equations of state has also been predicted. The properties of MgF2 with a fluorite structure are summarized in the pressure range of 0–135 GPa and the temperature up to melting temperature 1500 K. 相似文献
Using first-principles calculations, we systematically studied the mechanical properties and electronic structure of the recently synthesized diamondlike BC5. Our calculated bulk modulus B, shear modulus G, elastic constant c44, and theoretical hardness H confirm that BC5 is an ultraincompressible and superhard material. Also, it exhibits mechanical stability and metallic features. Electronic structures show that a strong covalent bond network through sp3 hybridization is the origin of the excellent mechanical properties of BC5. Our results show that BC5 has good prospects in electronic application as a superhard material. 相似文献
Obtaining information about the intrinsic structure of polycrystalline materials is of prime importance owing to the anisotropic behaviour of individual crystallites. Grain orientation and its statistical distribution, i.e. the texture, have an important influence on the material properties. Crystallographic orientations play an important role in all kinds of polycrystalline materials such as metallic, geological and biological. Using synchrotron diffraction techniques the texture can be measured with high local and angular resolving power. Here methods are presented which allow the spatial orientation of the crystallites to be determined and information about the anisotropy of mechanical properties, such as elastic modulus or thermal expansion, to obtained. The methods are adapted to all crystal and several sample symmetries as well as to different phases, for example with overlapping diffraction peaks. To demonstrate the abilities of the methods, human dental enamel has been chosen, showing even overlapping diffraction peaks. Likewise it is of special interest to learn more about the orientation and anisotropic properties of dental enamel, since only basic information is available up to now. The texture of enamel has been found to be a tilted fibre texture of high strength (up to 12.5×). The calculated elastic modulus is up to 155 GPa and the thermal expansion up to 22.3 × 10?6 °C?1. 相似文献
Molecular dynamics (MD) simulations have been performed to investigate the effects of pressure and temperature on the isothermal bulk modulus of CaO using pair-wise interactions that include polarization effects through the shell model (SM). The dependence of isothermal bulk modulus BT of CaO on the compression ratio V/V0 and pressure P have been obtained from MD runs at T=300 K, and compared with the available experimental data and other theoretical results. A good agreement between theory and experiment is obtained. Meanwhile, BT dependence on temperature T at zero pressure is investigated. At extended pressure and temperature ranges, SM-MD method has also been carried out for predicting the P-V-T equation of state and isothermal bulk modulus at different temperatures along the isotherms 0, 1000, 2000, 3000, and 4000 K, and at different pressures along the isobars 5, 15, 30, 40, and 50 GPa for CaO, respectively. 相似文献
In this paper, various original properties of the Bessel and spherical Bessel functions are presented, based on which we prove a novel uniqueness result of an inverse acoustic obstacle scattering problem, that is, a sound-hard ball with a known center can be uniquely determined by the modulus of a single far-field datum corresponding to a single incident plane wave. 相似文献
In this article, a new class of generalized f-projected dynamical systems is introduced and studied in Banach spaces. A global existence and uniqueness result of generalized f-projected dynamical system is proved, which generalizes the existence result of Xia and Vincent [Y.S. Xia and T.L. Vincent, On the stability of global projected dynamical systems, J. Optim. Theory Appl. 106 (2009), pp. 129–150]. The global convergence stability of the generalized f-projected dynamical system and the sensitivity result of solutions set with perturbations of the constraint sets are also obtained under some suitable conditions. 相似文献
Oligofunctional terpyridine‐based monomers are spread at an air/water interface, where they are connected with transition metal salts such as Fe(II) into mechanically coherent monolayer sheets of macroscopic dimension. The conversions of these processes are determined by XPS for several monomer/metal ion combinations. The sheets are transferred onto TEM grids, the 20 × 20 square micrometer sized holes of which can be spanned. AFM indentation experiments provide in‐plane elastic moduli which are compared with naturally occurring sheets such as graphene. The new organometallic sheets are also used to create multilayer assemblies on square centimeter length scales on solid substrates. Finally some directions are provided where this research can lead to in future and where its application potential lies.